Kohn-Sham density functional theory: Predicting and understanding chemistry

Reviews in Computational Chemistry

Volumn 15, Issue , 2000, Pages 1-86

  Bickelhaupt, F Matthias ^a,b   Baerends, Evert Jan ^b  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034373424     PISSN: 10693599     EISSN: None     Source Type: Book Series    
DOI: None     Document Type: Article

References (215)

1. T. Ziegler, Can. J. Chem., 73, 743 (1995), and references therein. Density Functional Theory as a Practical Tool in Studies of Organometallic Energetics and Kinetics. Beating the Heavy Metal Blues with DFT.
2. T. Ziegler, Chem. Rev., 91, 651 (1991), and references therein. Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics.
3. N2 Mechanistic Spectrum and Other Concepts.
4. C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, and E. J. Baerends, in Methods and Techniques for Computational Chemistry, E. Clementi and G. Corongiu, Eds., STEF, Cagliari, Italy, 1995, pp. 305-395, and references therein. Parallelisation of the Amsterdam Density Functional Program.
5. J. D. Dunitz, K. Hafner, K. N. Houk, S. Ito, J.-M. Lehn, K. N. Raymond, C. W. Rees, J. Thiem, and F. Vögtle, Topics in Current Chemistry, Vol. 183, Springer-Verlag, Berlin, 1996.
6. P. Hohenberg and W. Kohn, Phys. Rev., 136, 864 (1964). Inhomogeneous Electron Gas.
7. W. Kohn and L. J. Sham, Phys. Rev. A, 140, 1133 (1965). Self-Consistent Equations Including Exchange and Correlation Effects.
8. R. M. Dreizler and E. K. U. Gross, Density Functional Theory, An Approach to the Quantum Many-Body Problem, Springer-Verlag, Berlin, 1990.
9. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
10. J. K. Labanowski and J. W. Andzelm, Eds., Density Functional Methods in Chemistry, Springer-Verlag, New York, 1991.
11. B. B. Laird, R. B. Ross, and T. Ziegler, Eds., Chemical Applications of Density Functional Theory, ACS Symp. Series 629, American Chemical Society, Washington, DC, 1996.
12. G. te Velde, Thesis, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands, 1990. Numerical Integration and Other Methodological Aspects of Bandstructure Calculations.
13. L. A. Curtiss, P. C. Redfern, K. Raghavachari, and J. A. Pople, J. Chem. Phys., 109, 42 (1998). Assessment of Gaussian-2 and Density Functional Theories for the Computation of Ionization Potentials and Electron Affinities.
14. P. C. Redfern, J.-P. Blaudeau, and L. A. Curtiss, J. Phys. Chem. A, 101, 8701 (1997). Assessment of Modified Gaussian-2 (G2) and Density Functional Theories for Molecules Containing Third-Row Atoms Ga-Kr.
15. A. D. Becke, J. Chem. Phys., 96, 2155 (1992). Density-Functional Thermochemistry. The Effect of the Exchange-Only Gradient Correction.
16. A. D. Becke, J. Chem. Phys., 98, 1372 (1993). A New Mixing of Hartree-Fock and Local Density-Functional Theories.
17. A. D. Becke, J. Chem. Phys., 98, 5648 (1993). Density-Functional Thermochemistry. III. The Role of Exact Exchange.
18. A. D. Becke, J. Chem. Phys., 97, 9173 (1993). Density-Functional Thermochemistry. II. The Effect of the Perdew-Wang Generalized-Gradient Correlation Correction.
19. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B, 46, 6671 (1992). Atoms, Molecules, Solids, and Surfaces: Application of the Generalized Gradient Approximation for Exchange and Correlation.
20. L. J. Bartolotti and K. Flurchick, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 187-216.
21. An Introduction to Density Functional Theory. A. St-Amant, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1995, Vol. 7, pp. 217-259. Density Functional Methods in Biomolecular Modeling.
22. L. H. Thomas, Proc. Cambridge Philos. Soc., 23, 542 (1927). The Calculation of Atomic Fields.
23. E. Fermi, Rend. Accad. Lincei, 6, 602 (1927). Un metodo statistico per la determinazione di alcune proprietà dell' atomo.
24. E. Fermi, Z. Phys., 48, 73 (1928). Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente.
25. P. A. M. Dirac, Proc. Cambridge Philos. Soc., 26, 376 (1930). Note on Exchange Phenomena in the Thomas Atom.
26. I. Fleming, Frontier Orbitals and Organic Chemical Reactions, Wiley, London, 1976.
27. B. M. Gimarc, Molecular Structure and Bonding, Academic Press, New York, 1979.
28. R. Hoffmann, Angew. Chem., 94, 725 (1982);
29. Angew. Chem. Int. Ed. Engl., 21, 711 (1982). Brücken zwischen Anorganischer und Organischer Chemie (Nobel-Vortrag).
30. T. A. Albright, J. K. Burdett, and M.-H. Whangbo, Orbital Interactions in Chemistry, Wiley-Interscience, New York, 1985.
31. Y. Jean and F. Volatron, An Introduction to Molecular Orbitals, Oxford University Press, New York, 1993.
32. A. Rauk, Orbital Interaction Theory of Organic Chemistry, Wiley-Interscience, New York, 1994.
33. E. J. Baerends, O. V. Gritsenko, and R. van Leeuwen, in Chemical Applications of Density Functional Theory, B. B. Laird, R. B. Ross, and T. Ziegler, Eds., American Chemical Society, Washington, DC, 1996, pp. 20-41. Effective One-Electron Potential in the Kohn-Sham Molecular Orbital Theory.
34. E. J. Baerends, O. V. Gritsenko, and R. van Leeuwen, in New Methods in Quantum Theory, C. A. Tsipis, V. S. Popov, D. R. Herschbach, and J. A. Avery, Eds., Kluwer, Dordrecht, 1996, Vol. 8, pp. 395-414. Electron Correlation and the Structure of the Exchange-Correlation Potential and the Correlation Energy Density in Density Functional Theory.
35. E. J. Baerends and O. V. Gritsenko, J. Phys. Chem. A, 101, 5383 (1997). A Quantum Chemical View of Density Functional Theory.
36. 2.
37. -.
38. M. A. Buijse and E. J. Baerends, Theor. Chim. Acta, 79, 389 (1991). Orbital Localization in Transition Metal Molecules.
39. M. A. Buijse and E. J. Baerends, in Electronic Density Functional Theory of Molecules, Clusters and Solids, D. E. Ellis, Ed., Kluwer, Dordrecht, 1995, pp. 1-46. Fermi Holes and Coulomb Holes.
40. R. Stowasser and R. Hoffmann, J. Am. Chem. Soc., 121, 3414 (1999). What Do the Kohn-Sham Orbitals and Eigenvalues Mean?
41. 2O.
42. K. Kitaura and K. Morokuma, Int. J. Quantum Chem., 10, 325 (1976). A New Energy Decomposition Scheme for Molecular Interactions Within the Hartree-Fock Approximation.
43. S. Wolfe, D. Mitchell, and M.-H. Whangbo, J. Am. Chem. Soc., 100, 1936 (1978). On the Role of Steric Effects in the Perturbational Molecular Orbital Method of Conformational Analysis.
44. 3 as σ Donors and π Acceptors. A Theoretical Study by the Hartree-Fock-Slater Transition-State Method.
45. 2+ and Ethylene, Based on the Hartree-Fock-Slater Transition-State Method.
46. A. J. Stone and R. W. Erskine, J. Am. Chem. Soc., 102, 7185 (1980). Intermolecular Self-Consistent-Field Perturbation Theory for Organic Reactions. 1. Theory and Implementation; Nucleophilic Attack on Carbonyl Compounds.
47. 2N-SH.
48. D. Post and E. J. Baerends, J. Chem. Phys., 78, 5663 (1983). Cluster Studies of CO Adsorption. III. CO on Small Cu Clusters.
49. M. Levy, Proc. Natl. Acad. Sci. USA, 76, 6062 (1979). Universal Variational Functionals of Electron Densities, First-Order Density Matrices, and Natural Spin-Orbitals and Solution of the v-Representability Problem.
50. P. J. van den Hoek, A. W. Kleyn, and E. J. Baerends, Comments At. Mol. Phys., 23, 93 (1989). What Is the Origin of the Repulsive Wall in Atom-Atom Potentials?
51. E. J. Baerends, in Cluster Models for Surface and Bulk Phenomena, NATO ASI Series, Series B: Physics, Vol. 283, G. Pacchioni, P. S. Bagus, and F. Parmigiani, Eds., Plenum Press, New York, 1992, pp. 189-207. Pauli Repulsion Effects in Scattering from and Catalysis by Surfaces.
52. H. Fujimoto, Y. Osamura, and T. Minato, J. Am. Chem. Soc., 100, 2954 (1978). Orbital Interaction and Chemical Bonds. Exchange Repulsion and Rehybridization in Chemical Reactions.
53. n (n = 1, 2, 4).
54. K. Ruedenberg, Rev. Mod. Phys., 39, 326 (1962). The Physical Nature of the Chemical Bond.
55. M. J. Feinberg and K. Ruedenberg, J. Chem. Phys., 54, 1495 (1971). Paradoxical Role of the Kinetic-Energy Operator in the Formation of the Covalent Bond.
56. • Dimers NC-CN, CN-CN and CN-NC: Electron Pair Bonding and Pauli Repulsion Effects.
57. T. Ziegler and A. Rauk, Theor. Chim. Acta, 46, 1 (1977). On the Calculation of Bonding Energies by the Hartree-Fock-Slater Method.
58. R. van Leeuwen and E. J. Baerends, Phys. Rev. A, 51, 170 (1995). Energy Expressions in Density Functional Theory Using Line Integrals.
59. J. C. Slater, Quantum Theory of Molecules and Solids, Vol. 4, McGraw-Hill, New York, 1974.
60. E. Steiner, The Chemistry Maths Book, Oxford University Press, Oxford, 1996.
61. 6. Comparison of Hartree-Fock and Xα Results for Metal-CO Bonding.
62. 4 (M = Ni, Pd, Pt).
63. 4, CO).
64. H. Jacobsen and T. Ziegler, J. Am. Chem. Soc., 116, 3667 (1994). Nonclassical Double Bonds in Ethylene Analogues: Influence of Pauli Repulsion on Trans Bending and π-Bond Strength. A Density Functional Study.
65. 2 Be Alternatives to CO? A Theoretical Quest for New Ligands in Organometallic Chemistry.
66. 2, CO, BF, SiO).
67. - in Mono- and Binuclear First-Row Transition Metal Complexes.
68. 5.
69. 3Cp.
70. R. McWeeny, Methods of Molecular Quantum Mechanics, Academic Press, New York, 1989.
71. L. Pauling, J. Am. Chem. Soc., 53, 1367 (1931). The Nature of the Chemical Bond. Application of Results Obtained from the Quantum Mechanics and from a Theory of Paramagnetic Susceptibility to the Structure of Molecules.
72. L. Pauling, J. Am. Chem. Soc., 53, 3225 (1931). The Nature of the Chemical Bond. II. The One-Electron Bond and the Three-Electron Bond.
73. L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, NY, 1960.
74. +.
75. L. J. Gay-Lussac, Ann. Chim. (Paris), 95, 172 (1815). Du cyanogène ou radical de l'acide prussique.
76. T. K. Brotherton and J. W. Lynn, Ghem. Rev., 59, 841 (1959). The Synthesis and Chemistry of Cyanogen.
77. E. Ciganek, W. J. Linn, and O. W. Webster, in The Chemistry of the Cyano Group, Z. Rappoport, Ed., Wiley-Interscience, London, 1970, pp. 423-638. Cyanocarbon and Polycyano Compounds.
78. T. van der Does and F. Bickelhaupt, Angew. Chem., 100, 998 (1988);
79. Angew. Chem. Int. Ed. Engl., 27, 936 (1988). Diisocyan.
80. O. Grabandt, C. A. de Lange, R. A. Mooyman, T. van der Does, and F. Bickelhaupt, Chem. Phys. Lett., 155, 221 (1989). He(I) Photoelectron Spectroscopy of Diisocyanogen (CNNC).
81. F. Stroh and M. Winnewisser, Chem. Phys. Lett., 155, 21 (1989). Isocyanogen, CNCN: Infrared and Microwave Spectra and Structure.
82. F. Stroh, B. P. Winnewisser, M. Winnewisser, H. P. Reisenauer, G. Maier, S. J. Goede, and F. Bickelhaupt, Chem. Phys. Lett., 160, 105 (1989). Matrix-Isolation Infrared Investigation of the Flash Vacuum Thermolysis of Norbornadienone Azine. [Erratum: Chem. Phys. Lett., 162, 253 (1989).]
83. K. M. T. Yamada, M. W. Markus, G. Winnewisser, W. Joentgen, R. Kock, E. Vogel, and H.-J. Altenbach, Chem. Phys. Lett., 160, 113 (1989). Isocyanogen as a Pyrolysis Product of N-Cyano-2,3-diphenyl-cyclopropeneimine.
84. M. C. L. Gerry, F. Stroh, and M. Winnewisser, J. Mol. Spectrosc., 140, 147 (1990). The Microwave Fourier Transform, Millimeter-Wave, and Submillimeter-Wave Rotational Spectra of Isocyanogen, CNCN.
85. A. Klesing, D. H. Sutter, and F. Stroh, J. Mol. Spectrosc., 148, 149 (1991). High-Resolution Rotational Zeeman Effect Study of Isocyanogen, CNCN, Combined with Quantum Chemical Calculations.
86. F. M. Bickelhaupt, R. H. Fokkens, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends, S. J. Goede, and F. Bickelhaupt, Int. J. Mass Spectrom. Ion Processes, 103, 157 (1991). Isolated Excited Electronic States in the Unimolecular Gas-Phase Ion Dissociation Processes of the Radical Cations of Isocyanogen and Cyanogen.
87. S. J. Goede, F. J. J. de Kanter, and F. Bickelhaupt, J. Am. Chem. Soc., 113, 6104 (1991). Investigation on Doubly Nitrogen-15 Labeled Isocyanogen (CNCN).
88. M. Winnewisser, J. W. G. Seibert, and K. M. T. Yamada, J. Mol. Spectrosc., 153, 635 (1992). Rotational Spectrum of CNCN in Excited Vibrational States.
89. G. Maier, H. P. Reisenauer, J. Eckwert, C. Sierakowski, and T. Stumpf, Angew. Chem., 104, 1287 (1992);
90. Angew. Chem. Int. Ed. Engl., 31, 1218 (1992). Matrixisolierung von Diisocyan CNNC.
91. 4.
92. 2 Stretching Band Systems.
93. L. W. Jenneskens, J. W. G. Mahy, E. J. Vlietstra, S. J. Goede, and F. Bickelhaupt, J. Chem. Soc., Faraday Trans., 90, 327 (1994). Structural Studies on Paracyanogen and Paraisocyanogen.
94. 4.
95. I. Weis, H. Oberhammer, S. J. Goede, P. J. K. M. Eeken, and F. Bickelhaupt, unpublished works, 1989.
96. R. Boese, S. J. Goede, and F. Bickelhaupt, unpublished work, 1990.
97. M. Sana and O. Leroy, J. Mol. Struct., 76, 259 (1981). Étude théorique des propriétés thermodynamiques du radical CN et de ses dimeres.
98. L. S. Cederbaum, F. Tarantelli, H. G. Weikert, M. K. Scheller, and H. Koppel, Angew. Chem., 101, 770 (1989);
99. Angew. Chem. Int. Ed. Engl., 28, 761 (1989). Diisocyan oder Cyanisocyan?
100. M. T. Nguyen, Chem. Phys. Lett., 157, 430 (1989). Isocyanogen (NCNC) and Diisocyanogen (CNNC): Structures and Some Spectroscopic Properties.
101. M. K. Scheller, H. G. Weikert, L. S. Cederbaum, and F. Tarantelli, J. Electron Spectrosc. Relat. Phenom., 51, 75 (1990). Correlation Phenomena in the Ionization of CN Dimers.
102. K. K. Sunil, J. H. Yates, and K. D. Jordan, Chem. Phys. Lett., 171, 185 (1990). Theoretical Study of the Isomerization of Cyanogen.
103. +.
104. 2 Molecule: NCCN, CNNC, and CNCN Species.
105. P. Botschwina, Chem. Phys. Lett., 225, 480 (1994). Large-Scale Ab Initio Calculations of Spectroscopic Constants for CNCN.
106. 1A″ State of Isocyanogen (CNCN).
107. 2.
108. P. Botschwina and J. Flügge, Chem. Phys. Lett., 180, 589 (1991). Ab Initio Vibration-Rotation Coupling Constants and the Equilibrium Geometries of NCCN and CNCN.
109. 2 by High Temperature Knudsen Cell Mass Spectrometry.
110. J. Kordis and K. A. Gingerich, J. Chem. Phys., 58, 5058 (1973). Gaseous Phosphorus Compounds. IX. Mass Spectrometric Studies of Equilibria in the Carbon-Phosphorus System.
111. 2.
112. A. D. Becke, Phys. Rev. A, 38, 3098 (1988). Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behavior.
113. J. P. Perdew, Phys. Rev. B, 33, 8822 (1986). Density-Functional Approximation for the Correlation Energy of the Inhomogeneous Electron Gas. [Erratum: Phys. Rev. B, 34, 7406 (1986).]
114. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys., 58, 1200 (1980). Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin Density Calculations: A Critical Analysis.
115. 5].
116. 2.
117. Y. Morino, K. Kuchitsu, Y. Hori, and M. Tanimoto, Bull. Chem. Soc. Jpn., 41, 2349 (1968). Bond Distances of Cyanogen as Determined by Gas Electron Diffraction.
118. K. C. Møller and B. P. Stoicheff, Can. J. Phys., 32, 635 (1954). High Resolution Raman Spectroscopy of Gases. IV. Rotational Raman Spectrum of Cyanogen.
119. S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, and W. G. Mallard, J. Phys. Chem. Ref. Data, 17, Suppl. 1, (1988). Gas-Phase Ion and Neutral Thermochemistry.
120. 2: A Localization-Induced σ Bond.
121. F. Jensen, Introduction to Computational Chemistry, Wiley, Chichester, 1999.
122. T. D. Crawford and H. F. Schaefer III, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 14, pp. 33-136. An Introduction to Coupled Cluster Theory for Computational Chemists.
123. R. D. Harcourt, J. Phys. Chem. A, 101, 2496 (1997). Valence Bond and Molecular Orbital Descriptions of the Three-Electron Bond. [Erratum: J. Phys. Chem. A, 101, 5962 (1997).]
124. P. C. Hiberty, S. Humbel, D. Danovich, and S. Shaik, J. Am. Chem. Soc., 117, 9003 (1995). What Is Physically Wrong with the Description of Odd-Electron Bonding by Hartree-Fock Theory? A Simple Nonempirical Remedy.
125. P. M. W. Gill and L. Radom, J. Am. Chem. Soc., 110, 4931 (1988). Structures and Stabilities of Singly Charged Three-Electron Hemibonded Systems and Their Hydrogen-Bonded Isomers.
126. T. Clark, J. Am. Chem. Soc., 110, 1672 (1988). Odd-Electron σ Bonds.
127. R. D. Harcourt, Aust. J. Chem., 31, 199 (1978). Hückel Theory with Overlap for the Three-Electron Bond.
128. N. C. Baird, J. Chem. Educ., 54, 291 (1977). The Three-Electron Bond.
129. +.
130. +: Theory and Experiment.
131. S. P. de Visser, L. J. de Koning, and N. M. M. Nibbering, Int. J. Mass Spectrom. Ion Processes, 157/158, 283 (1996). Bond Dissociation Energy of the Radical Cation Dimers of Diethyl Sulfide, Di-n-propyl Sulfide and Di-n-butyl Sulfide.
132. S. V. de Visser, F. M. Bickelhaupt, L. J. de Koning, and N. M. M. Nibbering, Int. J. Mass Spectrom. Ion Processes, 179/180, 43 (1998). Sulfur-Sulfur Three-Electron Bond Dissociation Enthalpies of Dialkylsulfide Dimer Radical Cations.
133. T. Drewello, C. B. Lebrilla, H. Schwarz, L. J. de Koning, R. H. Fokkens, N. M. M. Nibbering, E. Anklam, and K.-D. Asmus, J. Chem. Soc., Chem. Commun., 1381 (1987). Formation of a Two-Centre, Three-Electron, Sulphur-Sulphur Bond in the Gas Phase.
134. K.-D. Asmus, Acc. Chem. Res., 12, 436 (1979). Stabilization of Oxidized Sulfur Centers in Organic Sulfides. Radical Cations and Odd-Electron Sulfur-Sulfur Bonds.
135. + Radical Cation: DFT Versus Post-Hartree-Fock Methods.
136. L. Noodleman, D. Post, and E. J. Baerends, Chem. Phys., 64, 159 (1982). Symmetry Breaking and Ionization from Symmetry Equivalent Inner Shells and Lone Pairs in Xα Theory.
137. J. P. Perdew, in Electronic Structure of Solids '91, P. Ziesche and H. Eschrig, Eds., Akademie Verlag, Berlin, 1991. Unified Theory for Exchange and Correlation. Beyond the Local Density Approximation.
138. 3Cl (M = C, Si, Ge, Sn).
139. J. March, Advanced Organic Chemistry, Wiley-Interscience, New York, 1992.
140. F. A. Carey and R. J. Sundberg, Advanced Organic Chemistry, Part A, Plenum Press, New York, 1984.
141. C. Elschenbroich and A. Salzer, Organometallics. A Concise Introduction, 2nd ed., VCH Publishers, Weinheim, 1992.
142. J. P. Collman, L. S. Hegedus, J. R. Norton, and R. G. Finke, Principles and Applications of Organotransition Metal Chemistry, University Science Books, Mill Valley, CA, 1987.
143. J.-F. Gal, R. Grover, P.-C. Maria, L. Operti, R. Rabezzana, G.-A. Vaglio, and P. Volpe, J. Phys. Chem., 98, 11978 (1994). Gas-Phase N-Si Ion Clusters in Ammonia/Silane Mixtures.
144. +.
145. G. Lu and J. E. Crowell, J. Chem. Phys., 98, 3415 (1993). The Adsorption and Thermal Decomposition of Digermane on Ge(111).
146. L. Operti, M. Splendore, G. A. Vaglio, and P. Volpe, Organometallics, 12, 4516 (1993). Gas Phase Ion-Molecule Reactions in Mixtures of Silicon and Germanium Hydrides by Ion Trap Mass Spectrometry.
147. P. v. R. Schleyer, P. Buzek, T. Müller, Y. Apeloig, and H.-U. Siehl, Angew. Chem., 105, 1558 (1993);
148. Angew. Chem. Int. Ed. Eugl., 32, 1471 (1993). Die Suche nach einem isolierbaren Silyl-Kation muß weitergehen.
149. n (n = 2-4). [Erratum: J. Chem. Phys., 92, 6338 (1990).]
150. U. Pidun, M. Stahl, and G. Frenking, Chem. Eur. J., 2, 869 (1996). The Silaguanidinium Cation and the Search for a Stable Silylium Cation in Condensed Phases.
151. + with Silane.
152. 2 Band of the Methyl Radical.
153. 3 by Infrared Diode-Laser Spectroscopy.
154. G. S. Jackel and W. Gordy, Phys. Rev., 176, 443 (1968). Electron Spin Resonance of Free Radicals Formed from Group-IV and Group-V Hydrides in Inert Matrices at Low Temperature.
155. 3 Radical.
156. 3 Radical.
157. 4-type Molecules (X = C, Si, Ge and Sn).
158. 3 Series of Radicals (X = H, F, Cl).
159. C. G. Chatgilialoglu and M. Guerra, J. Am. Chem. Soc., 112, 2854 (1990). MSXα Study of Absorption Spectra of Free Radicals. Characterization of Rydberg and Valence Transitions in Alkyl Derivatives of Group 14 Centered Radicals.
160. G. Trinquier, J. Chem. Soc. Faraday Trans., 89, 775 (1993). Group 14 Methylene-Methane-type Complexes: A Theoretical Study.
161. H. H. Michels and R. H. Hobbs, Chem. Phys. Lett., 207, 389 (1993). Electronic Structure and Thermochemistry of Silicon Hydride and Silicon Fluoride Anions.
162. 29Si hfs Constant in Silyl Radicals: An Electronic Rather than Structural Effect.
163. J. Moc, J. M. Rudzinski, and H. Ratajczak, Z. Phys. D, 22, 629 (1992). Ab Initio Calculation of the Inversion Barrier in the Germyl Radical.
164. 29Si Chemical Shifts as a Probe for Molecular and Electronic Structure.
165. L. Nyalászi, A. Belghazi, S. K. Szétsi, T. Veszprémi, and J. Heinicke, J. Mol. Struct. (THEOCHEM), 313, 73 (1994). Substituent Effects of Second Row Elements on Silyl Centers.
166. C. F. Rodriquez and A. C. Hopkinson, Can. J. Chem., 70, 2234 (1992). The Acidity of Polyhalogenated Silanes and Silyl Radicals.
167. + (n = 1-4).
168. +.
169. 4.
170. n: Ionization Energies.
171. n: Bond Dissociation Energies.
172. n Species (A = C to F and Si to Cl); Heats of Formation of Their Cations.
173. n Molecules (A = Li to Cl).
174. ++.
175. R. J. Gillespie and I. Hargittai, The VSEPR Model of Molecular Geometry, Allyn & Bacon, Boston, 1991.
176. D. G. Gilheany, Chem. Rev., 94, 1339 (1994). No d Orbitals but Walsh Diagrams and Maybe Banana Bonds: Chemical Bonding in Phosphines, Phosphine Oxides, and Phosphonium Ylides.
177. D. A. Dixon and A. J. Arduengo III, J. Am. Chem. Soc., 109, 338 (1987). Periodic Trends in the Edge and Vertex Inversion Barriers for Tricoordinate Pnictogen Hydrides and Fluorides.
178. A. E. Reed and P. v. R. Schleyer, J. Am. Chem. Soc., 109, 7362 (1987). The Anomeric Effect with Central Atoms Other Than Carbon. 1. Strong Interactions Between Nonbonded Substituents in Polyfluorinated First- and Second-Row Hydrides.
179. E. Magnusson, Tetrahedron, 41, 5235 (1985). Substituent Effects in Second Row Molecules. Molecular Orbital Studies of Phophorus(III) Compounds.
180. E. Magnusson, Tetrahedron, 41, 2945 (1985). Substituent Effects in Second Row Molecules. Silicon-Containing Compounds.
181. E. Magnusson, J. Am. Chem. Soc., 106, 1185 (1984). sp Hybridization Reconsidered: Effect of Substituents on the Utilization of s and p Orbitals.
182. E. Magnusson, J. Am. Chem. Soc., 106, 1177 (1984). sp Hybridization Reconsidered: The Composition of Orbitals in Main-Group Hydrides.
183. M. B. Hall, J. Am. Chem. Soc., 100, 6332 (1978). Valence Shell Electron Pair Repulsions and the Pauli Exclusion Principle.
184. +/- (X = C, Si, Ge, Sn, Pb).
185. B. T. Luke, J. A. Pople, M.-B. Krogh-Jespersen, Y. Apeloig, J. Chandrasekhar, and P. v. R. Schleyer, J. Am. Chem. Soc., 108, 260 (1986). A Theoretical Survey of Singly Bonded Silicon Compounds. Comparison of the Structures and Bond Energies of Silyl and Methyl Derivatives.
186. W. Kutzelnigg, Angew. Chem., 96, 262 (1984);
187. Angew. Chem. Int. Ed. Engl., 23, 272 (1984). Die chemische Bindung bei den höheren Hauptgruppenelementen.
188. A. Streitwieser Jr., S. M. Bachrach, A. E. Dorigo, and P. v. R. Schleyer, in Lithium Chemistry, A.-M. Sapse and P. v. R. Schleyer, Eds., Wiley, New York, 1995, pp. 1-65. Bonding, Structures and Energies in Organolithium Compounds.
189. C. Lambert and P. v. R. Schleyer, in Carbanionen. Methoden der Organischen Chemie (Houben-Weyl), M. Hanack, Ed., Thieme, Stuttgart, 1993, Vol. E 19 d, pp. 1-98. Carbanionen - Polare Organo-metall-Verbindungen.
190. C. Lambert and P. v. R. Schleyer, Angew. Chem., 106, 1187 (1994);
191. Angew. Chem. Int. Ed. Engl., 33, 1129 (1994). Are Polar Organometallic Compounds "Carbanions"? The Gegenion Effect on Structure and Energies of Alkali-Metal Compounds.
192. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys., 83, 735 (1985). Natural Population Analysis.
193. A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev., 88, 899 (1988). Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint.
194. A. E. Reed and P. v. R. Schleyer, J. Am. Chem. Soc., 112, 1434 (1990). Chemical Bonding in Hypervalent Molecules. The Dominance of Ionic Bonding and Negative Hyperconjugation over d-Orbital Participation.
195. J. B. Collins and A. Streitwieser Jr., J. Compnt. Chem., 1, 81 (1980). Integrated Spatial Electron Populations in Molecules: Applications to Simple Molecules.
196. R. W. F. Bader, Atoms in Molecules, A Quantum Theory, Clarendon Press, Oxford, 1990.
197. R. W. F. Bader, Acc. Chem. Res., 18, 9 (1985). Atoms in Molecules.
198. S. M. Bachrach, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1994, Vol. 5, pp. 171-227. Population Analysis and Electron Densities from Quantum Mechanics.
199. A. Streitwieser Jr., J. W. Williams, S. Alexandratos, and J. M. McKelvey, J. Am. Chem. Soc., 98, 4778 (1976). Ab Initio SCF-MO Calculations of Methyllithium and Related Systems. Absence of Covalent Character in the C-Li Bond.
200. J. P. Ritchie and S. M. Bachrach, J. Am. Chem. Soc., 109, 5909 (1987). Bond Paths and Bond Properties of Carbon-Lithium Bonds.
201. 3Li.
202. J. Cioslowski, J. Am. Chem. Soc., 111, 8333 (1989). A New Population Analysis Based on Atomic Polar Tensors.
203. E. Kaufmann, K. Raghavachari, A. E. Reed, and P. v. R. Schleyer, Organometallics, 7, 1597 (1988). Methyllithium and Its Oligomers. Structural and Energetic Relationships.
204. R. S. Mulliken, J. Chem. Phys., 23, 1833, 1841 (1955). Electronic Population Analysis on LCAO-MO Molecular Wavefunctions. I. (no subtitle). II. Overlap Populations, Bond Orders, and Covalent Bond Energies.
205. T. Clark, C. Rohde, and P. v. R. Schleyer, Organometallics, 2, 1344 (1983). Allyllithium, Allylsodium, and Allylmagnesium Hydride: Geometries and Bonding. A Comparative Ab Initio Study.
206. D. Kost, J. Klein, A. Streitwieser, and G. W. Schriver, Proc. Natl. Acad. Sci. USA, 79, 3922 (1982). Ab Initio Calculations of Dilithiopropenes.
207. H. Schiffer and R. Ahlrichs, Chem. Phys. Lett., 124, 172 (1986). The C-Li Bond in Methyllithium. Binding Energy and Ionic Character.
208. N. R. Kestner and J. E. Combariza, in Reviews in Computational Chemistry, K. B. Lipkowitz and D. B. Boyd, Eds., Wiley-VCH, New York, 1999, Vol. 13, pp. 99-132. Basis Set Superposition Errors: Theory and Practice.
209. F. L. Hirshfeld, Theor. Chim. Acta, 44, 129 (1977). Bonded-Atom Fragments for Describing Molecular Charge Densities.
210. C. Kittel, Introduction to Solid State Physics, Wiley, New York, 1986.
211. C. Fonseca Guerra and F. M. Bickelhaupt, Angew. Chem., 111, 3120 (1999);
212. Angew. Chem. Int. Ed., 38, 2942 (1999). Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing.
213. C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, and E. J. Baerends, Chem. Eur. J., 5, 3581 (1999). The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance.
214. K. B. Wiberg and P. R. Rablen, J. Comput. Chem., 14, 1504 (1993). Comparison of Atomic Charges Derived via Different Procedures.
215. J. Meister and W. H. E. Schwarz, J. Phys. Chem., 98, 8245 (1994). Principal Components of Ionicity.